#------------------------------------------------------------------------------
#$Date: 2023-05-18 08:14:51 +0100 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017777.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9017777
loop_
_publ_author_name
'Kimata, M.'
'Saito, S.'
'Shimizu, M.'
'Iida, I.'
'Matsui, T.'
_publ_section_title
;
 Low-temperature structures of orthoclase and sanidine
 Note: T = 121 K
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              199
_journal_page_last               213
_journal_volume                  171
_journal_year                    1996
_chemical_compound_source        'Itrongay, Madagascar'
_chemical_formula_sum            'Al K O8 Si3'
_chemical_name_mineral           Orthoclase
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.07
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.574
_cell_length_b                   13.006
_cell_length_c                   7.191
_cell_volume                     720.307
_database_code_amcsd             0020548
_diffrn_ambient_temperature      121
_exptl_crystal_density_diffrn    2.567
_cod_data_source_file            inputs/fixed/downloads/18/18892.cif
_cod_data_source_block           18892
_cod_original_formula_sum        'K (Si3 Al) O8'
_cod_database_code               9017777
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.28410 0.00000 0.13750 1.00000 K 0
SiT1 0.00910 0.18480 0.22370 0.64800 Si 0
AlT1 0.00910 0.18480 0.22370 0.35200 Al 0
SiT2 0.70850 0.11770 0.34370 0.85200 Si 0
AlT2 0.70850 0.11770 0.34370 0.14800 Al 0
Oa1 0.00000 0.14530 0.00000 1.00000 O 0
Oa2 0.63720 0.00000 0.28420 1.00000 O 0
Ob 0.82670 0.14660 0.22610 1.00000 O 0
Oc 0.03410 0.31150 0.25840 1.00000 O 0
Od 0.18090 0.12560 0.40640 1.00000 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:47:11+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020548